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Minimization and Eulerian Formulation of Differential Geormetry Based Nonpolar Multiscale Solvation Models

100%

Chen Z.

Molecular Based Mathematical Biology

2016

tom 4

nr 1

In this work, the existence of a global minimizer for the previous Lagrangian formulation of nonpolar solvation model proposed in [1] has been proved. One of the proofs involves a construction of a phase field model that converges to the Lagrangian formulation. Moreover, an Eulerian formulation of nonpolar solvation model is proposed and implemented under a similar parameterization scheme to that in [1]. By doing so, the connection, similarity and difference between the Eulerian formulation and its Lagrangian counterpart can be analyzed. It turns out that both of them have a great potential in solvation prediction for nonpolar molecules, while their decompositions of attractive and repulsive parts are different. That indicates a distinction between phase field models of solvation and our Eulerian formulation.

Ograniczanie wyników

1 Molecular Based Mathematical Biology

1 Chen Z.

1 2016

Wyniki wyszukiwania

Minimization and Eulerian Formulation of Differential Geormetry Based Nonpolar Multiscale Solvation Models